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PUBCHEM-ZINC05570138

 MMsINC code: MMs03309928
Type: Neutral
Formula: C14H10F3NO4
SMILES:   FC(F)(F)COc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C14H10F3NO4/c15-14(16,17)9-21-11-5-7-13(8-6-11)22-12-3-1-10(2-4-12)18(19)20/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.231 g/mol  logS: -5.09119  SlogP: 4.7481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619116  Sterimol/B1: 3.50546  Sterimol/B2: 3.66925  Sterimol/B3: 3.86864
  Sterimol/B4: 5.13416  Sterimol/L: 16.5957 
 
 Surface and Volume Properties
  Accessible surface: 510.993  Positive charged surface: 196.955  Negative charged surface: 314.038  Volume: 249
  Hydrophobic surface: 309.677  Hydrophilic surface: 201.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.